2021/04/06 by Samir F. Matar, Matar, Samir F.
Engineering · Materials Science · #Boron and Carbon Nanomaterials Research #Diamond and Carbon-based Materials Research #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Metal and Thin Film Mechanics
paper · pdf · doi:10.48550/arxiv.2104.02315
openalex publication_date 2021/04/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The subcarbides B12C3 and B13C2 known for their abrasive properties, can be\nstructurally considered as carbon inserted rhombohedral alpha-B12 and expressed\nas B12C-C-C and B12(C-B-C). Using density functional theory DFT computations,\nthe substitution of the central atom in the linear triatomic interstitials by N\nleads to an original new boron subcarbonitride B12C2N or B12(C-N-C) identified\nas slightly more cohesive than the two subcarbides. While B12C3 is insulating\nwith a E(Gap) close to 0.2 eV, and B13C2 a weak metal with small density of\nstate DOS at the Fermi level, B12C2N ground state is a half-metallic\nferromagnet with M= 1 BM. From the equation of state, the magnetization is\nfound unchanged over a broad volume range around equilibrium. Total and\nmagnetic charge density projections, in accordance with charge transfer\ncalculations, show the charge envelopes to be concentrated on (C:N:C) and the\nmagnetic charge having the shape of a torus centered on N. The triatomic\ninterstitials interact through terminal carbons specifically with one of the\ntwo boron substructures of alpha-B12 forming 3B1-C-N-C-3B1-like complex.\nFurther syntheses and experimental characterizations are expected to extend the\nfield of investigation of such an original class of materials.\n